N-(2,2-dimethyloxan-4-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 341817
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H23N3O4/c1-21(2)10-15(7-9-28-21)23-20(25)17-12-27-19(24-17)13-26-18-5-3-4-14-11-22-8-6-16(14)18/h3-6,8,11-12,15H,7,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: YTPGGRUYSHEFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(5-isoquinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4037668
• LogD (pH = 7.4): 1.4448535
• Log P: 1.4454143
• 摩尔折射率: 102.5991 cm^3
• 极化性: 40.725616 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.68
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5